Compound Detail
CHEMBL20130
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NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL20130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGQGGIXOLDAQPJ-JXHPLLHESA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
375.3
MW (Da)
-4.42
ALogP
11
HBA
6
HBD
189.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL3957 | IC50 | 5.0 | 4.65 | 10000.0 | 2 |
| Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL3559642 | IC50 | 4.6 | 4.45 | 25000.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.3 | 4.3 | 50000.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospho-N-acetylmuramoyl-pentapeptide-transferase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of MraY in Escherichia coli K12 | 27607900 |
| Phospho-N-acetylmuramoyl-pentapeptide-transferase | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of MraY in Escherichia coli | 27607900 |
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory activity against translocase (Mra Y) obtained from bacteria. | 11229764 |
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory activity against Translocase I | 11934590 |
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | The inhibitory activity determined by using toluene-permeabilized cells of Esche... | 10969981 |
| Phospho-N-acetylmuramoyl-pentapeptide-transferase | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of Escherichia coli Translocase (mraY) | 11229763 |
| Phospho-N-acetylmuramoyl-pentapeptide-transferase | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of MraY in Escherichia coli | 30933853 |
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of Bacterial MraY | 27607900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27607900 | 10.1021/acs.jmedchem.6b00325 | Phospho-N-acetylmuramoyl-pentapeptide-transferase | 2 |
| 11229764 | 10.1016/s0960-894x(00)00714-9 | Unchecked | 1 |
| 11934590 | 10.1016/s0960-894x(02)00109-9 | Unchecked | 1 |
| 10969981 | 10.1016/s0960-894x(00)00349-8 | Unchecked | 1 |
| 11229763 | 10.1016/s0960-894x(00)00715-0 | Phospho-N-acetylmuramoyl-pentapeptide-transferase | 1 |
| 30933853 | 10.1016/j.ejmech.2019.01.071 | Phospho-N-acetylmuramoyl-pentapeptide-transferase | 1 |
| 27607900 | 10.1021/acs.jmedchem.6b00325 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine